methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

C19H18FN9O2 — CID 155551555

About methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate

methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 155551555) has the molecular formula C19H18FN9O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• PubChem CID: 155551555
• Molecular Formula: C19H18FN9O2
• Molecular Weight: 423.41 g/mol
• Exact Mass: 423.16
• IUPAC Name: methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
• InChI: InChI=1S/C19H18FN9O2/c1-28(19(30)31-2)13-15(21)25-17(26-16(13)22)12-11-6-4-8-24-18(11)29(27-12)9-10-5-3-7-23-14(10)20/h3-8H,9H2,1-2H3,(H4,21,22,25,26)
• InChIKey: YUBGQNYVMUSYSX-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.41
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 155551555) is methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N.

What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

The InChIKey is YUBGQNYVMUSYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN9O2/c1-28(19(30)31-2)13-15(21)25-17(26-16(13)22)12-11-6-4-8-24-18(11)29(27-12)9-10-5-3-7-23-14(10)20/h3-8H,9H2,1-2H3,(H4,21,22,25,26).

What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?

methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 423.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155551555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).